Algorithms for magnetic symmetry operation search and identification of magnetic space group from magnetic crystal structure.

IF 1.9 4区材料科学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Acta Crystallographica Section A: Foundations and Advances Pub Date : 2023-09-01 DOI:10.1107/S2053273323005016

Kohei Shinohara, Atsushi Togo, Isao Tanaka

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Abstract

A crystal symmetry search is crucial for computational crystallography and materials science. Although algorithms and implementations for the crystal symmetry search have been developed, their extension to magnetic space groups (MSGs) remains limited. In this paper, algorithms for determining magnetic symmetry operations of magnetic crystal structures, identifying magnetic space-group types of given MSGs, searching for transformations to a Belov-Neronova-Smirnova (BNS) setting, and symmetrizing the magnetic crystal structures using the MSGs are presented. The determination of magnetic symmetry operations is numerically stable and is implemented with minimal modifications from the existing crystal symmetry search. Magnetic space-group types and transformations to the BNS setting are identified by a two-step approach combining space-group-type identification and the use of affine normalizers. Point coordinates and magnetic moments of the magnetic crystal structures are symmetrized by projection operators for the MSGs. An implementation is distributed with a permissive free software license in spglib v2.0.2: https://github.com/spglib/spglib.

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基于磁晶体结构的磁对称运算搜索与磁空间群识别算法。

晶体对称搜索对于计算晶体学和材料科学是至关重要的。虽然晶体对称搜索的算法和实现已经开发出来，但它们在磁空间群(msg)上的扩展仍然有限。本文给出了确定磁晶体结构的磁对称操作、确定给定磁晶体的磁空间群类型、搜索到Belov-Neronova-Smirnova (BNS)设置的变换以及利用磁晶体结构实现磁晶体结构对称的算法。磁对称运算的确定在数值上是稳定的，并且对现有的晶体对称搜索进行了最小的修改。磁空间群类型和对BNS设置的变换通过结合空间群类型识别和使用仿射归一化的两步方法进行识别。用投影算子对磁晶体结构的点坐标和磁矩进行对称。实现是在spglib v2.0.2: https://github.com/spglib/spglib中与宽松的自由软件许可证一起发布的。

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来源期刊

Acta Crystallographica Section A: Foundations and Advances CHEMISTRY, MULTIDISCIPLINARYCRYSTALLOGRAPH-CRYSTALLOGRAPHY

CiteScore

2.60

自引率

11.10%

发文量

419

期刊介绍： Acta Crystallographica Section A: Foundations and Advances publishes articles reporting advances in the theory and practice of all areas of crystallography in the broadest sense. As well as traditional crystallography, this includes nanocrystals, metacrystals, amorphous materials, quasicrystals, synchrotron and XFEL studies, coherent scattering, diffraction imaging, time-resolved studies and the structure of strain and defects in materials. The journal has two parts, a rapid-publication Advances section and the traditional Foundations section. Articles for the Advances section are of particularly high value and impact. They receive expedited treatment and may be highlighted by an accompanying scientific commentary article and a press release. Further details are given in the November 2013 Editorial. The central themes of the journal are, on the one hand, experimental and theoretical studies of the properties and arrangements of atoms, ions and molecules in condensed matter, periodic, quasiperiodic or amorphous, ideal or real, and, on the other, the theoretical and experimental aspects of the various methods to determine these properties and arrangements.